Publications of Karsten Reuter

Xu, W.; Reuter, K.; Andersen, M.: Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science 2 (7), pp. 443 - 450 (2022)

Wengert, S.; Csányi, G.; Reuter, K.; Margraf, J.: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), pp. 4586 - 4593 (2022)

Deimel, M.; Prats, H.; Seibt, M.; Reuter, K.; Andersen, M.: Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), pp. 7907 - 7917 (2022)

Ringe, S.; Hörmann, N.; Oberhofer, H.; Reuter, K.: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), pp. 10777 - 10820 (2022)

Beinlich, S.; Hörmann, N.; Reuter, K.: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), pp. 6143 - 6148 (2022)

Lee, Y.; Scheurer, C.; Reuter, K.: Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution. ChemSusChem 15 (10), e202200015 (2022)

Chen, K.; Kunkel, C.; Reuter, K.; Margraf, J.: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), pp. 147 - 157 (2022)

Felsen, F.; Reuter, K.; Scheurer, C.: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022)

Khare, R.; Weindl, R.; Jentys, A.; Reuter, K.; Shi, H.; Lercher, J. A.: Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), pp. 613 - 622 (2022)

Staacke, C.; Wengert, S.; Kunkel, C.; Csányi, G.; Reuter, K.; Margraf, J.: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022)

Dupuy, R.; Filser, J.; Richter, C.; Seidel, R.; Trinter, F.; Buttersack, T.; Nicolas, C.; Bozek, J.; Hergenhahn, U.; Oberhofer, H. et al.; Winter, B.; Reuter, K.; Bluhm, H.: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 24 (8), pp. 4796 - 4808 (2022)

Margraf, J.; Ulissi, Z. W.; Jung, Y.; Reuter, K.: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), pp. 2931 - 2936 (2022)

Ahsan, M. A.; He, T.; Noveron, J. C.; Reuter, K.; Puente-Santiago, A. R.; Luque, R.: Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective. Chemical Society Reviews 51 (3), pp. 812 - 828 (2022)

Levin, N.; Margraf, J.; Lengyel, J.; Reuter, K.; Tschurl, M.; Heiz, U.: CO₂-Activation by size-selected tantalum cluster cations (Ta_1–16⁺): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), pp. 2623 - 2629 (2022)

Keller, E.; Tsatsoulis, T.; Reuter, K.; Margraf, J.: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022)

Filser, J.; Reuter, K.; Oberhofer, H.: Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), pp. 461 - 478 (2022)

Zhang, D.; Li, H.; Riaz, A.; Sharma, A.; Liang, W.; Wang, Y.; Chen, H.; Vora, K.; Yan, D.; Su, Z. et al.; Tricoli, A.; Zhao, C.; Beck, F. J.; Reuter, K.; Catchpole, K.; Karuturi, S.: Unconventional direct synthesis of Ni₃N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy & Environmental Science 15 (1), pp. 185 - 195 (2022)

Timmermann, J.; Lee, Y.; Staacke, C.; Margraf, J.; Scheurer, C.; Reuter, K.: Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO₂ and RuO₂. The Journal of Chemical Physics 155 (24), 244107 (2021)

Staacke, C.; Heenen, H.; Scheurer, C.; Csányi , G.; Reuter, K.; Margraf, J.: On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials. ACS Applied Energy Materials 4 (11), pp. 12562 - 12569 (2021)

Dávila López, A.; Eggert, T.; Reuter, K.; Hörmann, N.: Static and dynamic water structures at interfaces: A case study with focus on Pt(111). The Journal of Chemical Physics 155 (19), 194702 (2021)